(1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetic acid | 795315-40-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetic acid
• 英文别名: [1-Cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl]-acetic acid；2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetic acid
• CAS: 795315-40-1
• 化学式: C₂₂H₂₉N₃O₅
• 分子量: 415.489
• InChiKey: MNRHHDRKYKUXIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  98.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetic acid 、 3-(N-methyl-N-tetrazol-5-ylamino)aniline 生成 2-[1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl]-N-{3-[methyl-(2H-tetrazol-5-yl)-amino]-phenyl}-acetamide
  参考文献：
  名称：

  Benzotriazepine derivatives and their use as gastrin and cholecystokinin receptor ligands

  摘要：

  本发明涉及一种式（I）的化合物。该化合物可用于治疗胃泌素相关疾病。

  公开号：

  US20070082892A1
• 作为产物：
  描述：

  (1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetic acid benzyl etser 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 16.0h， 以100%的产率得到(1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetic acid
  参考文献：
  名称：

  Achiral, selective CCK2 receptor antagonists based on a 1,3,5-benzotriazepine-2,4-dione template

  摘要：

  Novel, achiral 1H-1,3,5-benzotriazepine-2,4(3H,5H)-diones have been prepared and structurally characterized. These compounds are potent CCK2 receptor antagonists that display a high degree of selectivity over CCK1 receptors. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.047

文献信息

• [EN] BENZOTRIAZEPINE DERIVATIVES AND THEIR USE AS GASTRIN AND CHOLECYSTOKININ RECEPTOR LIGANDS<br/>[FR] DERIVES DE BENZOTRIAZEPINE ET LEUR UTILISATION EN TANT QUE LIGANDS DE RECEPTEUR DE LA GASTRINE ET DE LA CHOLECYSTOKININE
  申请人：BLACK JAMES FOUNDATION

  公开号：WO2004098610A1

  公开（公告）日：2004-11-18

  This invention relates to a compound of formula (I). The compound is useful for the treatment of gastrin related disorders.

  这项发明涉及一种化合物，其化学式为（I）。该化合物可用于治疗与胃泌素相关的疾病。
• Benzotriazepine derivatives and their use as gastrin and cholecystokinin receptor ligands
  申请人：Spencer John

  公开号：US20070082892A1

  公开（公告）日：2007-04-12

  This invention relates to a compound of formula (I). The compound is useful for the treatment of gastrin related disorders.

  本发明涉及一种式（I）的化合物。该化合物可用于治疗胃泌素相关疾病。
• Achiral, selective CCK2 receptor antagonists based on a 1,3,5-benzotriazepine-2,4-dione template
  作者：John Spencer、John Gaffen、Eric Griffin、Elaine A. Harper、Ian D. Linney、Iain M. McDonald、Sonia P. Roberts、Mark E. Shaxted、Trushar Adatia、Alan Bashall

  DOI：10.1016/j.bmc.2007.12.047

  日期：2008.3.15

  Novel, achiral 1H-1,3,5-benzotriazepine-2,4(3H,5H)-diones have been prepared and structurally characterized. These compounds are potent CCK2 receptor antagonists that display a high degree of selectivity over CCK1 receptors. (C) 2007 Elsevier Ltd. All rights reserved.